propiconazole_RS_CONF18_gas

Title:	propiconazole_RS_CONF18_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/207064
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C15H17Cl2N3O2
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

39
propiconazole_RS_CONF18_gas
Cl	0.796132	-0.676100	-2.211398
Cl	5.653528	-0.781796	-0.031679
O	-1.043268	-0.457249	0.075997
O	-0.489878	0.817636	1.842451
N	-1.943900	2.128017	-0.301997
N	-2.495292	2.885250	0.651864
N	-4.083431	2.003735	-0.665548
C	-0.212321	0.578291	0.493095
C	-1.581660	-1.112318	1.213393
C	-1.562438	-0.001774	2.253406
C	-2.955892	-1.658742	0.894989
C	-0.538031	1.840670	-0.326420
C	1.261363	0.219987	0.335302
C	-2.957715	-2.727685	-0.191097
C	1.783936	-0.340256	-0.829565
C	2.151611	0.474012	1.374152
C	-4.354222	-3.266796	-0.463360
C	3.130026	-0.652566	-0.947151
C	3.499759	0.176809	1.278207
C	-2.907399	1.601961	-1.072983
C	3.980330	-0.393106	0.112726
C	-3.775729	2.786975	0.391293
H	-0.913647	-1.932025	1.515843
H	-2.500570	0.564318	2.263008
H	-1.367686	-0.369633	3.262057
H	-3.613853	-0.831730	0.608632
H	-3.371293	-2.077833	1.818000
H	-0.223580	1.715666	-1.361882
H	-0.001676	2.692036	0.089343
H	-2.296642	-3.548211	0.103295
H	-2.536926	-2.314609	-1.110316
H	1.778705	0.913218	2.287964
H	-4.789508	-3.716801	0.430511
H	-5.027440	-2.473592	-0.791901
H	-4.340925	-4.029900	-1.241334
H	3.506476	-1.094688	-1.858470
H	4.166195	0.384186	2.103336
H	-2.702960	0.946142	-1.904736
H	-4.516806	3.303267	0.981236

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.731476
Cl2	C21	1.723811
O3	C9	1.418679
O3	C8	1.391685
O4	C10	1.410922
O4	C8	1.398244
N5	C12	1.435142
N5	C20	1.341449
N5	N6	1.336894
N6	C22	1.310372
N7	C22	1.350947
N7	C20	1.307852
C8	C12	1.539900
C8	C13	1.524803
C9	C10	1.521612
C9	C11	1.512770
C9	H23	1.099835
C10	H24	1.095739
C10	H25	1.091158
C11	C14	1.523885
C11	H27	1.095511
C11	H26	1.094926
C12	H28	1.089352
C12	H29	1.088742
C13	C15	1.394227
C13	C16	1.391503
C14	C17	1.521512
C14	H30	1.094051
C14	H31	1.092089
C15	C18	1.386839
C16	C19	1.383849
C16	H32	1.080284
C17	H33	1.091322
C17	H34	1.091024
C17	H35	1.089839
C18	C21	1.383357
C18	H36	1.080596
C19	C21	1.383509
C19	H37	1.080731
C20	H38	1.078752
C22	H39	1.078789

Total SCF energy

	Value	Units
Total Energy	-1817.02008402	Eh
Nuclear Repulsion	2174.33703399	Eh
Electronic Energy	-3991.35711801	Eh
One Electron Energy	-6813.84213951	Eh
Two Electron Energy	2822.48502150	Eh
Potential Energy	-3628.94031423	Eh
Kinetic Energy	1811.92023020	Eh
Virial Ratio	2.00281461
Dispersion correction	-0.022391443	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-35.51647	35.98462	0.46815
y	-9.55093	8.85820	-0.69273
z	9.46656	-8.98539	0.48117
μ [Debye]			2.45197

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1817.02008402	Eh
Final Single Point Energy	-1817.04247546
Nuclear Repulsion	2174.33703399	Eh
Dispersion correction	-0.022391443	Eh

Report data

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